2-{2-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 788397
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N3O3/c22-12-18-7-3-5-14(18)9-20(11-18)16(23)10-21-17(24)15-6-2-1-4-13(15)8-19-21/h1-2,4,6,8,14,22H,3,5,7,9-12H2/t14-,18+/m1/s1
• InChIKey: HXKXBFVQMQDSRF-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[(3aS*,6aS*)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 14.9511175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5457734
• LogD (pH = 7.4): 0.5457734
• Log P: 0.5457734
• 摩尔折射率: 90.2302 cm^3
• 极化性: 33.805046 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.97
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3